GENERAL INFO

Title: 000051047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1300.64760807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5426 3.4333 -1.0523 5.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6491 -143.4768 -114.6523 -4.6006 4.8176 5.4780

JOB |

Energies

Energy Value Units
SCF Done: -1300.64763529 Eh
Zero-point correction 0.297173 Eh
Thermal correction to Energy 0.313877 Eh
Thermal correction to Enthalpy 0.314821 Eh
Thermal correction to Gibbs Free Energy 0.253581 Eh
Sum of electronic and zero-point Energies -1300.350462 Eh
Sum of electronic and thermal Energies -1300.333759 Eh
Sum of electronic and thermal Enthalpies -1300.332815 Eh
Sum of electronic and thermal Free Energies -1300.394054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0498 -2.1306 -2.1209 5.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7740 -135.3147 -124.0162 -0.4903 -4.1782 -15.2571

Report data Creative Commons License
This HTML file Creative Commons License